(1R,4E)-4-[[6-(ethylamino)-3-pyridinyl]methylidene]cycloheptane-1-carboxylic acid

C16H22N2O2 — CID 146561649

IUPAC(1R,4E)-4-[[6-(ethylamino)-3-pyridinyl]methylidene]cycloheptane-1-carboxylic acid
SMILESCCNc1ccc(/C=C2\CCC[C@@H](C(=O)O)CC2)cn1
InChIInChI=1S/C16H22N2O2/c1-2-17-15-9-7-13(11-18-15)10-12-4-3-5-14(8-6-12)16(19)20/h7,9-11,14H,2-6,8H2,1H3,(H,17,18)(H,19,20)/b12-10+/t14-/m1/s1
InChIKeyZJNDFHQAKHMQKC-IEZBTEQYSA-N
MW274.36 g/mol
LogP3.56
Rot. Bonds4

About (1R,4E)-4-[[6-(ethylamino)-3-pyridinyl]methylidene]cycloheptane-1-carboxylic acid

(1R,4E)-4-[[6-(ethylamino)-3-pyridinyl]methylidene]cycloheptane-1-carboxylic acid (PubChem CID 146561649) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (1R,4E)-4-[[6-(ethylamino)-3-pyridinyl]methylidene]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4E)-4-[[6-(ethylamino)-3-pyridinyl]methylidene]cycloheptane-1-carboxylic acid
PubChem CID146561649
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(1R,4E)-4-[[6-(ethylamino)-3-pyridinyl]methylidene]cycloheptane-1-carboxylic acid
SMILESCCNc1ccc(/C=C2\CCC[C@@H](C(=O)O)CC2)cn1
InChIInChI=1S/C16H22N2O2/c1-2-17-15-9-7-13(11-18-15)10-12-4-3-5-14(8-6-12)16(19)20/h7,9-11,14H,2-6,8H2,1H3,(H,17,18)(H,19,20)/b12-10+/t14-/m1/s1
InChIKeyZJNDFHQAKHMQKC-IEZBTEQYSA-N
XLogP3.56
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4E)-4-[[6-(ethylamino)-3-pyridinyl]methylidene]cycloheptane-1-carboxylic acid?
The IUPAC name of (1R,4E)-4-[[6-(ethylamino)-3-pyridinyl]methylidene]cycloheptane-1-carboxylic acid (CID 146561649) is (1R,4E)-4-[[6-(ethylamino)-3-pyridinyl]methylidene]cycloheptane-1-carboxylic acid.
What is the SMILES notation for (1R,4E)-4-[[6-(ethylamino)-3-pyridinyl]methylidene]cycloheptane-1-carboxylic acid?
The canonical SMILES for (1R,4E)-4-[[6-(ethylamino)-3-pyridinyl]methylidene]cycloheptane-1-carboxylic acid is CCNc1ccc(/C=C2\CCC[C@@H](C(=O)O)CC2)cn1.
What is the InChIKey of (1R,4E)-4-[[6-(ethylamino)-3-pyridinyl]methylidene]cycloheptane-1-carboxylic acid?
The InChIKey is ZJNDFHQAKHMQKC-IEZBTEQYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-17-15-9-7-13(11-18-15)10-12-4-3-5-14(8-6-12)16(19)20/h7,9-11,14H,2-6,8H2,1H3,(H,17,18)(H,19,20)/b12-10+/t14-/m1/s1.
What are the key properties of (1R,4E)-4-[[6-(ethylamino)-3-pyridinyl]methylidene]cycloheptane-1-carboxylic acid?
(1R,4E)-4-[[6-(ethylamino)-3-pyridinyl]methylidene]cycloheptane-1-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E)-4-[[6-(ethylamino)-3-pyridinyl]methylidene]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 146561649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).